#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:07:15 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705620
loop_
_publ_author_name
'Gao, Xu-Sheng'
'Ding, Mei-Juan'
'Zhang, Jin'
'Zhao, Li-Duo'
'Ren, Xiao-Ming'
_publ_section_title
;
 Phase selectivity and tunable photophysical nature of rare earth
 metal-organic frameworks of Eu x
 Y₁₋ₓ-PTC (H₃PTC = 2,4,6-pyridine
 tricarboxylic acid; x = 0-1).
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14985
_journal_page_last               14994
_journal_paper_doi               10.1039/d0dt03150j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C16 H16 Eu0.79 N2 O18 Y1.21'
_chemical_formula_weight         751.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.1762(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3663(7)
_cell_length_b                   6.8962(3)
_cell_length_c                   18.4474(7)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.95
_cell_volume                     2163.67(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36684
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         3.186
_exptl_absorpt_coefficient_mu    5.598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1467.4
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0111P)²+1.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4684
_reflns_number_total             4958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03150j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7705619--7705631.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705620
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.37351(2) 0.72298(2) 0.87727(2) 0.01059(4) Uani 0.510(2) 1 d . . P . .
Eu1 Eu 0.37351(2) 0.72298(2) 0.87727(2) 0.01059(4) Uani 0.490(2) 1 d . . P . .
Y2 Y 0.37529(2) 0.75244(2) 0.39621(2) 0.01141(5) Uani 0.7046(19) 1 d . . P . .
Eu2 Eu 0.37529(2) 0.75244(2) 0.39621(2) 0.01141(5) Uani 0.2954(19) 1 d . . P .
.
C1 C 0.30306(9) 0.9657(2) 0.71009(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.38354(9) 0.9124(2) 0.71105(9) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.40682(9) 0.9340(2) 0.64827(9) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.48198(9) 0.8721(2) 0.65715(9) 0.0154(3) Uani 1 1 d . . . . .
C5 C 0.50806(9) 0.8735(2) 0.58872(9) 0.0155(3) Uani 1 1 d . . . . .
C6 C 0.53278(9) 0.8024(2) 0.72966(9) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.50371(9) 0.7842(2) 0.78870(9) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.55071(9) 0.7052(2) 0.86935(9) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.24697(9) 0.4212(2) 0.27092(9) 0.0171(3) Uani 1 1 d . . . . .
C10 C 0.18053(9) 0.3545(2) 0.29489(9) 0.0160(3) Uani 1 1 d . . . . .
C11 C 0.18274(10) 0.3632(2) 0.37087(10) 0.0190(3) Uani 1 1 d . . . . .
C12 C 0.11647(9) 0.3048(2) 0.38456(9) 0.0171(3) Uani 1 1 d . . . . .
C13 C 0.11636(10) 0.3048(2) 0.46625(9) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.05110(10) 0.2371(2) 0.32227(10) 0.0169(3) Uani 1 1 d . . . . .
C15 C 0.05514(9) 0.2255(2) 0.24862(9) 0.0151(3) Uani 1 1 d . . . . .
C16 C -0.00944(9) 0.1455(2) 0.17617(9) 0.0159(3) Uani 1 1 d . . . . .
O1 O 0.28613(7) 0.89078(19) 0.76498(7) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.25953(7) 1.07469(18) 0.65811(7) 0.0210(3) Uani 1 1 d . . . . .
O3 O 0.51002(7) 0.66912(18) 0.91122(7) 0.0215(3) Uani 1 1 d . . . . .
O4 O 0.62175(7) 0.6814(2) 0.89000(8) 0.0306(3) Uani 1 1 d . . . . .
O5 O 0.45966(7) 0.81547(19) 0.52513(7) 0.0240(3) Uani 1 1 d . . . . .
O6 O 0.57789(7) 0.92667(17) 0.60201(7) 0.0204(3) Uani 1 1 d . . . . .
O7 O 0.30665(7) 0.49047(18) 0.32335(7) 0.0239(3) Uani 1 1 d . . . . .
O8 O 0.23713(7) 0.4007(2) 0.20045(7) 0.0249(3) Uani 1 1 d . . . . .
O9 O 0.18096(7) 0.31634(19) 0.52357(7) 0.0235(3) Uani 1 1 d . . . . .
O10 O 0.05269(7) 0.28376(19) 0.47577(7) 0.0243(3) Uani 1 1 d . . . . .
O11 O -0.07144(7) 0.08602(18) 0.18006(7) 0.0230(3) Uani 1 1 d . . . . .
O12 O 0.00624(7) 0.14599(19) 0.11458(7) 0.0218(3) Uani 1 1 d . . . . .
O13 O 0.36659(8) 0.4562(2) 0.78994(8) 0.0244(3) Uani 1 1 d . . . . .
O14 O 0.37852(9) 0.4277(2) 0.95028(8) 0.0262(3) Uani 1 1 d . . . . .
O15 O 0.40728(9) 1.0604(2) 0.89816(9) 0.0298(3) Uani 1 1 d . . . . .
O16 O 0.28330(8) 0.8107(2) 0.45304(8) 0.0299(3) Uani 1 1 d . . . . .
O17 O 0.39573(8) 0.4577(2) 0.47189(8) 0.0268(3) Uani 1 1 d . . . . .
O18 O 0.28744(10) 0.6103(2) 0.57957(9) 0.0399(4) Uani 1 1 d . . . . .
N1 N 0.43001(8) 0.83246(19) 0.77845(8) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.11843(8) 0.28516(19) 0.23561(8) 0.0149(3) Uani 1 1 d . . . . .
H3 H 0.3714(11) 0.989(3) 0.5980(12) 0.023(5) Uiso 1 1 d . . . . .
H4 H 0.5881(12) 0.758(3) 0.7384(11) 0.017(5) Uiso 1 1 d . . . . .
H11 H 0.2273(11) 0.409(3) 0.4120(11) 0.016(5) Uiso 1 1 d . . . . .
H13A H 0.3165(15) 0.418(4) 0.7635(14) 0.046(7) Uiso 1 1 d . . . . .
H13B H 0.3877(16) 0.447(4) 0.7553(16) 0.059(8) Uiso 1 1 d . . . . .
H14 H 0.0041(12) 0.199(3) 0.3287(11) 0.021(5) Uiso 1 1 d . . . . .
H14A H 0.420(2) 0.402(5) 1.000(2) 0.089(11) Uiso 1 1 d . . . . .
H14B H 0.3401(17) 0.406(4) 0.9557(16) 0.055(9) Uiso 1 1 d . . . . .
H15A H 0.4555(18) 1.103(4) 0.9292(17) 0.067(9) Uiso 1 1 d . . . . .
H15B H 0.381(2) 1.160(6) 0.882(2) 0.095(13) Uiso 1 1 d . . . . .
H16A H 0.2872(18) 0.745(4) 0.4982(19) 0.070(10) Uiso 1 1 d . . . . .
H16B H 0.2379(17) 0.833(4) 0.4274(16) 0.056(8) Uiso 1 1 d . . . . .
H17A H 0.4322(17) 0.444(4) 0.5176(17) 0.061(9) Uiso 1 1 d . . . . .
H17B H 0.3916(15) 0.354(4) 0.4489(16) 0.051(8) Uiso 1 1 d . . . . .
H18A H 0.2552(18) 0.506(5) 0.5607(18) 0.071(9) Uiso 1 1 d . . . . .
H18B H 0.331(2) 0.547(5) 0.608(2) 0.096(13) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O1 127.03(4) . . ?
O3 Y1 O15 85.76(5) . . ?
O1 Y1 O15 73.61(5) . . ?
O3 Y1 O13 80.86(4) . . ?
O1 Y1 O13 86.65(5) . . ?
O15 Y1 O13 142.18(5) . . ?
O3 Y1 O14 84.67(5) . . ?
O1 Y1 O14 139.61(5) . . ?
O15 Y1 O14 140.49(5) . . ?
O13 Y1 O14 73.27(5) . . ?
O3 Y1 O9 121.77(4) . 2_556 ?
O1 Y1 O9 100.85(4) . 2_556 ?
O15 Y1 O9 77.39(5) . 2_556 ?
O13 Y1 O9 139.05(5) . 2_556 ?
O14 Y1 O9 75.49(5) . 2_556 ?
O3 Y1 O2 146.81(4) . 2_546 ?
O1 Y1 O2 72.59(4) . 2_546 ?
O15 Y1 O2 127.34(5) . 2_546 ?
O13 Y1 O2 73.38(4) . 2_546 ?
O14 Y1 O2 68.25(5) . 2_546 ?
O9 Y1 O2 70.83(4) 2_556 2_546 ?
O3 Y1 N1 63.70(4) . . ?
O1 Y1 N1 63.52(4) . . ?
O15 Y1 N1 71.04(5) . . ?
O13 Y1 N1 71.31(4) . . ?
O14 Y1 N1 135.34(5) . . ?
O9 Y1 N1 147.57(5) 2_556 . ?
O2 Y1 N1 124.12(4) 2_546 . ?
O3 Y1 O10 70.29(4) . 2_556 ?
O1 Y1 O10 138.73(4) . 2_556 ?
O15 Y1 O10 70.78(5) . 2_556 ?
O13 Y1 O10 134.60(4) . 2_556 ?
O14 Y1 O10 69.89(5) . 2_556 ?
O9 Y1 O10 51.50(4) 2_556 2_556 ?
O2 Y1 O10 114.67(4) 2_546 2_556 ?
N1 Y1 O10 121.05(4) . 2_556 ?
O3 Y1 C13 95.98(4) . 2_556 ?
O1 Y1 C13 122.91(4) . 2_556 ?
O15 Y1 C13 74.58(5) . 2_556 ?
O13 Y1 C13 141.73(5) . 2_556 ?
O14 Y1 C13 68.46(5) . 2_556 ?
O9 Y1 C13 25.84(4) 2_556 2_556 ?
O2 Y1 C13 91.65(4) 2_546 2_556 ?
N1 Y1 C13 140.87(5) . 2_556 ?
O10 Y1 C13 25.85(4) 2_556 2_556 ?
O7 Y2 O16 93.85(5) . . ?
O7 Y2 O5 137.81(4) . . ?
O16 Y2 O5 79.94(5) . . ?
O7 Y2 O6 148.25(4) . 3_676 ?
O16 Y2 O6 98.81(5) . 3_676 ?
O5 Y2 O6 73.41(4) . 3_676 ?
O7 Y2 O12 91.46(4) . 2 ?
O16 Y2 O12 158.74(5) . 2 ?
O5 Y2 O12 82.32(4) . 2 ?
O6 Y2 O12 87.18(4) 3_676 2 ?
O7 Y2 O8 76.90(5) . 2 ?
O16 Y2 O8 72.15(5) . 2 ?
O5 Y2 O8 137.22(5) . 2 ?
O6 Y2 O8 79.49(4) 3_676 2 ?
O12 Y2 O8 129.11(4) 2 2 ?
O7 Y2 O17 67.12(5) . . ?
O16 Y2 O17 82.31(5) . . ?
O5 Y2 O17 70.70(5) . . ?
O6 Y2 O17 143.31(4) 3_676 . ?
O12 Y2 O17 80.84(5) 2 . ?
O8 Y2 O17 133.94(5) 2 . ?
O7 Y2 N2 73.73(4) . 2 ?
O16 Y2 N2 137.02(5) . 2 ?
O5 Y2 N2 136.07(4) . 2 ?
O6 Y2 N2 77.20(4) 3_676 2 ?
O12 Y2 N2 64.16(4) 2 2 ?
O8 Y2 N2 65.01(4) 2 2 ?
O17 Y2 N2 125.97(5) . 2 ?
O2 C1 O1 125.38(15) . . ?
O2 C1 C2 119.72(14) . . ?
O1 C1 C2 114.90(14) . . ?
N1 C2 C3 122.21(14) . . ?
N1 C2 C1 112.90(14) . . ?
C3 C2 C1 124.82(14) . . ?
C2 C3 C4 118.24(14) . . ?
C2 C3 H3 121.6(11) . . ?
C4 C3 H3 120.1(11) . . ?
C3 C4 C6 119.47(15) . . ?
C3 C4 C5 120.82(14) . . ?
C6 C4 C5 119.68(14) . . ?
O5 C5 O6 126.05(15) . . ?
O5 C5 C4 116.63(14) . . ?
O6 C5 C4 117.26(14) . . ?
C7 C6 C4 117.86(14) . . ?
C7 C6 H4 120.4(11) . . ?
C4 C6 H4 121.6(11) . . ?
N1 C7 C6 122.37(14) . . ?
N1 C7 C8 113.62(14) . . ?
C6 C7 C8 124.00(14) . . ?
O4 C8 O3 125.46(15) . . ?
O4 C8 C7 119.99(15) . . ?
O3 C8 C7 114.55(14) . . ?
O7 C9 O8 125.97(15) . . ?
O7 C9 C10 117.17(14) . . ?
O8 C9 C10 116.86(14) . . ?
N2 C10 C11 122.20(15) . . ?
N2 C10 C9 113.70(14) . . ?
C11 C10 C9 124.10(14) . . ?
C10 C11 C12 118.43(15) . . ?
C10 C11 H11 121.0(12) . . ?
C12 C11 H11 120.5(12) . . ?
C14 C12 C11 119.19(15) . . ?
C14 C12 C13 119.92(14) . . ?
C11 C12 C13 120.82(14) . . ?
O10 C13 O9 121.49(15) . . ?
O10 C13 C12 119.53(14) . . ?
O9 C13 C12 118.88(14) . . ?
O10 C13 Y1 63.11(9) . 2_546 ?
O9 C13 Y1 59.09(8) . 2_546 ?
C12 C13 Y1 168.17(11) . 2_546 ?
C15 C14 C12 118.58(15) . . ?
C15 C14 H14 119.4(12) . . ?
C12 C14 H14 122.0(12) . . ?
N2 C15 C14 121.87(14) . . ?
N2 C15 C16 113.41(14) . . ?
C14 C15 C16 124.73(14) . . ?
O11 C16 O12 125.14(15) . . ?
O11 C16 C15 119.99(14) . . ?
O12 C16 C15 114.86(14) . . ?
C1 O1 Y1 126.87(10) . . ?
C1 O2 Y1 136.89(11) . 2_556 ?
C8 O3 Y1 127.38(10) . . ?
C5 O5 Y2 170.12(12) . . ?
C5 O6 Y2 127.51(10) . 3_676 ?
C9 O7 Y2 150.61(12) . . ?
C9 O8 Y2 124.68(10) . 2_545 ?
C13 O9 Y1 95.07(10) . 2_546 ?
C13 O10 Y1 91.05(10) . 2_546 ?
C16 O12 Y2 126.77(10) . 2_545 ?
Y1 O13 H13A 111.8(16) . . ?
Y1 O13 H13B 128.3(19) . . ?
H13A O13 H13B 103(2) . . ?
Y1 O14 H14A 123(2) . . ?
Y1 O14 H14B 113(2) . . ?
H14A O14 H14B 106(3) . . ?
Y1 O15 H15A 123.5(19) . . ?
Y1 O15 H15B 132(3) . . ?
H15A O15 H15B 105(3) . . ?
Y2 O16 H16A 119.8(19) . . ?
Y2 O16 H16B 122(2) . . ?
H16A O16 H16B 109(3) . . ?
Y2 O17 H17A 123.5(19) . . ?
Y2 O17 H17B 118.1(19) . . ?
H17A O17 H17B 107(3) . . ?
H18A O18 H18B 99(3) . . ?
C2 N1 C7 119.53(14) . . ?
C2 N1 Y1 120.21(10) . . ?
C7 N1 Y1 119.52(10) . . ?
C10 N2 C15 119.64(14) . . ?
C10 N2 Y2 119.51(10) . 2_545 ?
C15 N2 Y2 120.77(10) . 2_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.3729(11) . ?
Y1 O1 2.3867(12) . ?
Y1 O15 2.4012(14) . ?
Y1 O13 2.4172(13) . ?
Y1 O14 2.4240(13) . ?
Y1 O9 2.4785(12) 2_556 ?
Y1 O2 2.4978(11) 2_546 ?
Y1 N1 2.5296(13) . ?
Y1 O10 2.5667(12) 2_556 ?
Y1 C13 2.8775(16) 2_556 ?
Y2 O7 2.3196(12) . ?
Y2 O16 2.3351(13) . ?
Y2 O5 2.3376(11) . ?
Y2 O6 2.3698(12) 3_676 ?
Y2 O12 2.3748(12) 2 ?
Y2 O8 2.3894(12) 2 ?
Y2 O17 2.4136(13) . ?
Y2 N2 2.4876(13) 2 ?
C1 O2 1.2429(19) . ?
C1 O1 1.275(2) . ?
C1 C2 1.517(2) . ?
C2 N1 1.333(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.99(2) . ?
C4 C6 1.396(2) . ?
C4 C5 1.510(2) . ?
C5 O5 1.2407(19) . ?
C5 O6 1.2657(19) . ?
C6 C7 1.388(2) . ?
C6 H4 1.01(2) . ?
C7 N1 1.336(2) . ?
C7 C8 1.512(2) . ?
C8 O4 1.224(2) . ?
C8 O3 1.285(2) . ?
C9 O7 1.2509(19) . ?
C9 O8 1.251(2) . ?
C9 C10 1.518(2) . ?
C10 N2 1.336(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.393(2) . ?
C11 H11 0.937(19) . ?
C12 C14 1.392(2) . ?
C12 C13 1.508(2) . ?
C13 O10 1.255(2) . ?
C13 O9 1.259(2) . ?
C14 C15 1.391(2) . ?
C14 H14 0.95(2) . ?
C15 N2 1.338(2) . ?
C15 C16 1.517(2) . ?
C16 O11 1.2378(19) . ?
C16 O12 1.2730(19) . ?
O13 H13A 0.90(3) . ?
O13 H13B 0.87(3) . ?
O14 H14A 0.96(4) . ?
O14 H14B 0.76(3) . ?
O15 H15A 0.90(3) . ?
O15 H15B 0.83(4) . ?
O16 H16A 0.93(3) . ?
O16 H16B 0.80(3) . ?
O17 H17A 0.86(3) . ?
O17 H17B 0.82(3) . ?
O18 H18A 0.91(3) . ?
O18 H18B 0.89(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15B O14 0.83(4) 2.25(4) 2.829(2) 127(3) 1_565
O15 H15B O13 0.83(4) 2.60(4) 3.297(2) 142(3) 1_565
O18 H18B O11 0.89(4) 2.00(4) 2.891(2) 174(3) 4_666
O16 H16B O4 0.80(3) 1.98(3) 2.7483(18) 160(3) 4_575
O16 H16A O18 0.93(3) 1.77(3) 2.689(2) 175(3) .
O17 H17B O6 0.82(3) 2.31(3) 3.1013(19) 162(2) 3_666
O14 H14A O4 0.96(4) 2.49(3) 3.0429(19) 117(2) 3_667
O14 H14A O3 0.96(4) 1.73(4) 2.6863(18) 174(3) 3_667
O18 H18A O9 0.91(3) 1.83(3) 2.734(2) 173(3) .
O17 H17A O12 0.86(3) 1.90(3) 2.7435(17) 167(3) 4_666
O15 H15A O10 0.90(3) 1.84(3) 2.730(2) 169(3) 4_676
O13 H13B O11 0.87(3) 1.82(3) 2.6889(18) 176(3) 4_666
O13 H13A O1 0.90(3) 1.76(3) 2.6367(17) 161(2) 2_546
C14 H14 O13 0.95(2) 2.58(2) 3.477(2) 156.6(16) 4_565
O15 H15B O14 0.83(4) 2.25(4) 2.829(2) 127(3) 1_565
O15 H15B O13 0.83(4) 2.60(4) 3.297(2) 142(3) 1_565
O18 H18B O11 0.89(4) 2.00(4) 2.891(2) 174(3) 4_666
O16 H16B O4 0.80(3) 1.98(3) 2.7483(18) 160(3) 4_575
O16 H16A O18 0.93(3) 1.77(3) 2.689(2) 175(3) .
O17 H17B O6 0.82(3) 2.31(3) 3.1013(19) 162(2) 3_666
O14 H14A O4 0.96(4) 2.49(3) 3.0429(19) 117(2) 3_667
O14 H14A O3 0.96(4) 1.73(4) 2.6863(18) 174(3) 3_667
O18 H18A O9 0.91(3) 1.83(3) 2.734(2) 173(3) .
O17 H17A O12 0.86(3) 1.90(3) 2.7435(17) 167(3) 4_666
O15 H15A O10 0.90(3) 1.84(3) 2.730(2) 169(3) 4_676
O13 H13B O11 0.87(3) 1.82(3) 2.6889(18) 176(3) 4_666
O13 H13A O1 0.90(3) 1.76(3) 2.6367(17) 161(2) 2_546
C14 H14 O13 0.95(2) 2.58(2) 3.477(2) 156.6(16) 4_565
C14 H14 O13 0.95(2) 2.58(2) 3.477(2) 156.6(16) 4_565
O13 H13A O1 0.90(3) 1.76(3) 2.6367(17) 161(2) 2_546
O13 H13B O11 0.87(3) 1.82(3) 2.6889(18) 176(3) 4_666
O15 H15A O10 0.90(3) 1.84(3) 2.730(2) 169(3) 4_676
O17 H17A O12 0.86(3) 1.90(3) 2.7435(17) 167(3) 4_666
O18 H18A O9 0.91(3) 1.83(3) 2.734(2) 173(3) .
O14 H14A O3 0.96(4) 1.73(4) 2.6863(18) 174(3) 3_667
O14 H14A O4 0.96(4) 2.49(3) 3.0429(19) 117(2) 3_667
O17 H17B O6 0.82(3) 2.31(3) 3.1013(19) 162(2) 3_666
O16 H16A O18 0.93(3) 1.77(3) 2.689(2) 175(3) .
O16 H16B O4 0.80(3) 1.98(3) 2.7483(18) 160(3) 4_575
O18 H18B O11 0.89(4) 2.00(4) 2.891(2) 174(3) 4_666
O15 H15B O13 0.83(4) 2.60(4) 3.297(2) 142(3) 1_565
O15 H15B O14 0.83(4) 2.25(4) 2.829(2) 127(3) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 N1 165.82(15) . . . . ?
O1 C1 C2 N1 -14.3(2) . . . . ?
O2 C1 C2 C3 -17.1(2) . . . . ?
O1 C1 C2 C3 162.77(16) . . . . ?
N1 C2 C3 C4 -1.0(2) . . . . ?
C1 C2 C3 C4 -177.80(15) . . . . ?
C2 C3 C4 C6 -4.0(2) . . . . ?
C2 C3 C4 C5 174.03(14) . . . . ?
C3 C4 C5 O5 -42.5(2) . . . . ?
C6 C4 C5 O5 135.54(16) . . . . ?
C3 C4 C5 O6 140.07(16) . . . . ?
C6 C4 C5 O6 -41.9(2) . . . . ?
C3 C4 C6 C7 4.8(2) . . . . ?
C5 C4 C6 C7 -173.24(14) . . . . ?
C4 C6 C7 N1 -0.7(2) . . . . ?
C4 C6 C7 C8 178.02(15) . . . . ?
N1 C7 C8 O4 -169.66(16) . . . . ?
C6 C7 C8 O4 11.5(3) . . . . ?
N1 C7 C8 O3 10.0(2) . . . . ?
C6 C7 C8 O3 -168.83(15) . . . . ?
O7 C9 C10 N2 179.03(15) . . . . ?
O8 C9 C10 N2 -1.4(2) . . . . ?
O7 C9 C10 C11 -1.0(2) . . . . ?
O8 C9 C10 C11 178.58(16) . . . . ?
N2 C10 C11 C12 -2.7(3) . . . . ?
C9 C10 C11 C12 177.33(15) . . . . ?
C10 C11 C12 C14 1.0(2) . . . . ?
C10 C11 C12 C13 177.94(15) . . . . ?
C14 C12 C13 O10 -15.1(2) . . . . ?
C11 C12 C13 O10 167.95(16) . . . . ?
C14 C12 C13 O9 161.39(16) . . . . ?
C11 C12 C13 O9 -15.5(2) . . . . ?
C14 C12 C13 Y1 84.6(6) . . . 2_546 ?
C11 C12 C13 Y1 -92.3(6) . . . 2_546 ?
C11 C12 C14 C15 1.7(2) . . . . ?
C13 C12 C14 C15 -175.28(14) . . . . ?
C12 C14 C15 N2 -3.0(2) . . . . ?
C12 C14 C15 C16 176.79(15) . . . . ?
N2 C15 C16 O11 -179.68(15) . . . . ?
C14 C15 C16 O11 0.5(2) . . . . ?
N2 C15 C16 O12 0.4(2) . . . . ?
C14 C15 C16 O12 -179.35(15) . . . . ?
O2 C1 O1 Y1 -169.53(12) . . . . ?
C2 C1 O1 Y1 10.6(2) . . . . ?
O1 C1 O2 Y1 1.5(3) . . . 2_556 ?
C2 C1 O2 Y1 -178.62(10) . . . 2_556 ?
O4 C8 O3 Y1 177.35(13) . . . . ?
C7 C8 O3 Y1 -2.3(2) . . . . ?
O5 C5 O6 Y2 97.42(18) . . . 3_676 ?
C4 C5 O6 Y2 -85.40(16) . . . 3_676 ?
O8 C9 O7 Y2 91.8(3) . . . . ?
C10 C9 O7 Y2 -88.7(2) . . . . ?
O7 C9 O8 Y2 176.66(13) . . . 2_545 ?
C10 C9 O8 Y2 -2.9(2) . . . 2_545 ?
O10 C13 O9 Y1 9.92(17) . . . 2_546 ?
C12 C13 O9 Y1 -166.54(13) . . . 2_546 ?
O9 C13 O10 Y1 -9.54(17) . . . 2_546 ?
C12 C13 O10 Y1 166.90(13) . . . 2_546 ?
O11 C16 O12 Y2 -178.78(12) . . . 2_545 ?
C15 C16 O12 Y2 1.1(2) . . . 2_545 ?
C3 C2 N1 C7 5.1(2) . . . . ?
C1 C2 N1 C7 -177.72(14) . . . . ?
C3 C2 N1 Y1 -164.96(12) . . . . ?
C1 C2 N1 Y1 12.17(18) . . . . ?
C6 C7 N1 C2 -4.3(2) . . . . ?
C8 C7 N1 C2 176.88(14) . . . . ?
C6 C7 N1 Y1 165.92(12) . . . . ?
C8 C7 N1 Y1 -12.93(18) . . . . ?
C11 C10 N2 C15 1.5(2) . . . . ?
C9 C10 N2 C15 -178.53(14) . . . . ?
C11 C10 N2 Y2 -175.30(12) . . . 2_545 ?
C9 C10 N2 Y2 4.69(18) . . . 2_545 ?
C14 C15 N2 C10 1.4(2) . . . . ?
C16 C15 N2 C10 -178.37(14) . . . . ?
C14 C15 N2 Y2 178.16(11) . . . 2_545 ?
C16 C15 N2 Y2 -1.63(18) . . . 2_545 ?
